Nanotech 2001 Vol. 2
Nanotech 2001 Vol. 2
Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology

Molecules and Molecular Materials Chapter 4

Chemical Decomposition of Solid Cyclotrimethylene Trinitramine

Authors: M.M. Kuklja

Affilation: Michigan Technological University, United States

Pages: 73 - 76

Keywords: RDX, electronic structure, defects, surface induced effects, decomposition, energetic barriers

Quantum-chemical simulations of the thermal decomposition of solid RDX at the Hartree-Fock level are performed. It is shown that a rupture of the N-NO2 chemical bond requires less energy for an isolated molecule than for a molecule placed in the bulk of the solid. The situation changes if the molecule is close to the free surface of the crystal. In this case, less energy is required to break the bond, than for a bulk molecule. Mechanisms of solid RDX decomposition, the relevant experimental data, and possible applications of the obtained results are discussed in great detail.

ISBN: 0-9708275-3-9
Pages: 218

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